17 |
|
#include "utils/simError.h" |
18 |
|
#include "UseTheForce/ForceFields.hpp" |
19 |
|
#include "primitives/Atom.hpp" |
20 |
– |
//#include "UseTheForce/fortranWrappers.hpp" |
20 |
|
#include "UseTheForce/doForces_interface.h" |
21 |
|
|
22 |
|
void ForceFields::calcRcut( void ){ |
152 |
|
// center of mass of the group is the same as position of the atom if cutoff group does not exist |
153 |
|
rc = pos; |
154 |
|
} |
156 |
– |
|
155 |
|
|
158 |
– |
|
156 |
|
isError = 0; |
157 |
|
entry_plug->lrPot = 0.0; |
158 |
|
|
164 |
|
#ifdef PROFILE |
165 |
|
startProfile(pro8); |
166 |
|
#endif |
170 |
– |
|
171 |
– |
fortranForceLoop( pos, |
172 |
– |
rc, |
173 |
– |
A, |
174 |
– |
u_l, |
175 |
– |
frc, |
176 |
– |
trq, |
177 |
– |
entry_plug->tau, |
178 |
– |
&(entry_plug->lrPot), |
179 |
– |
&passedCalcPot, |
180 |
– |
&passedCalcStress, |
181 |
– |
&isError ); |
167 |
|
|
168 |
+ |
doForceLoop( pos, |
169 |
+ |
rc, |
170 |
+ |
A, |
171 |
+ |
u_l, |
172 |
+ |
frc, |
173 |
+ |
trq, |
174 |
+ |
entry_plug->tau, |
175 |
+ |
&(entry_plug->lrPot), |
176 |
+ |
&passedCalcPot, |
177 |
+ |
&passedCalcStress, |
178 |
+ |
&isError ); |
179 |
|
|
180 |
|
#ifdef PROFILE |
181 |
|
endProfile(pro8); |
226 |
|
} |
227 |
|
|
228 |
|
|
229 |
< |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
229 |
> |
void ForceFields::initFortran(int useReactionField ){ |
230 |
|
|
231 |
|
int isError; |
232 |
|
|
233 |
|
isError = 0; |
234 |
< |
initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
234 |
> |
initFortranFF(&useReactionField, &isError ); |
235 |
|
|
236 |
|
if(isError){ |
237 |
|
sprintf( painCave.errMsg, |